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DOE OSTI2017

Nuclide Depletion Capabilities in the Shift Monte Carlo Code

A new depletion capability has been developed in the Exnihilo radiation transport code suite. This capability enables massively parallel domain-decomposed coupling between the Shift continuous-energy Monte Carlo solver and the nuclide depletion solvers in ORIGEN to perform high-performance Monte Carlo depletion calculations. This paper describes this new depletion capability and discusses its various features, including a multi-level parallel decomposition, high-order transport-depletion coupling, and energy-integrated power renormalization. Several test problems are presented to validate the new capability against other Monte Carlo depletion codes, and the parallel performance of the new capability is analyzed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Integrated simulation of U-10Mo monolithic fuel swelling behavior

Here, a separate computational branch has been implemented within the DART (Dispersion Analysis Research Tool) computational code to simulate the swelling behavior of U-10Mo monolithic fuel under the operating conditions of high-power research and test reactors (RTRs). The monolithic branch of the DART code implements a mechanistic rate-theory-based fission-gas-behavior model for the calculation of fission gas swelling, as well as a suite of thermal, physical, and mechanical models to take into account various processes occurring in RTR fuels during irradiation. In order to accurately simulate and eventually predict U-10Mo monolithic fuel irradiation behavior, the code uses materials properties calculated with lower length-scale computational methods, such as gas atom diffusivity and U-Mo surface energy from atomic simulations and grain-morphology-specific recrystallization kinetics (recrystallized fuel volume fractions vs. fission density) predicted using the phase-field method. The remainder of fission gas behavior parameters used in the model were calibrated with measured intergranular bubble size distributions. With this integrated simulation approach, the swelling behavior of U-10Mo monolithic fuel was simulated for various initial grain sizes at different operating conditions and compared with measured data. Furthermore, because limited experimental data exist for parameter calibration detailed sensitivity studies for the important parameters used in the fission gas behavior model were performed in order to examine their impact on both intergranular gas bubble morphology at low fission density, and on total porosity at high fission density.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Status and performance of the GlueX DIRC

In support of the future physics program at Ce+BAF, we propose a prototype positron target. The prototype target consists of a tungsten disk mounted on a water-cooled copper support structure to enhance heat removal. The primary goals of this work are to benchmark CFD simulations, ensure vacuum integrity at the 10^-6 Pa level, achieve stable target rotation up to 10 Hz, and implement efficient water-based cooling for sustained high-power operation. To manage the thermal load, the target is designed to rotate, allowing the deposited heat to spread over a larger region, and thereby reducing localized thermal stress while maintaining the maximum temperature below 1000 K. To experimentally evaluate the thermal performance and structural stability of the target, we plan to conduct high-power laser heating tests at Laser Lab 5, LERF Building, JLab. These tests will serve as a stepping-stone for the positron production target at CEBAF.

Stevens, J.R. [College of William and Mary, Willia↗

DOE OSTI2012

Characterization and validation of an in silico toxicology model to predict the mutagenic potential of drug impurities*

Control and minimization of human exposure to potential genotoxic impurities found in drug substances and products is an important part of preclinical safety assessments of new drug products. The FDA's 2008 draft guidance on genotoxic and carcinogenic impurities in drug substances and products allows use of computational quantitative structure–activity relationships (QSAR) to identify structural alerts for known and expected impurities present at levels below qualified thresholds. This study provides the information necessary to establish the practical use of a new in silico toxicology model for predicting Salmonella t. mutagenicity (Ames assay outcome) of drug impurities and other chemicals. We describe the model's chemical content and toxicity fingerprint in terms of compound space, molecular and structural toxicophores, and have rigorously tested its predictive power using both cross-validation and external validation experiments, as well as case studies. Consistent with desired regulatory use, the model performs with high sensitivity (81%) and high negative predictivity (81%) based on external validation with 2368 compounds foreign to the model and having known mutagenicity. A database of drug impurities was created from proprietary FDA submissions and the public literature which found significant overlap between the structural features of drug impurities and training set chemicals in the QSAR model. Overall, the model's predictive performance was found to be acceptable for screening drug impurities for Salmonella mutagenicity. -- Highlights: ► We characterize a new in silico model to predict mutagenicity of drug impurities. ► The model predicts Salmonella mutagenicity and will be useful for safety assessment. ► We examine toxicity fingerprints and toxicophores of this Ames assay model. ► We compare these attributes to those found in drug impurities known to FDA/CDER. ► We validate the model and find it has a desired predictive performance.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Comparative Assessment of Pose Prediction Accuracy in RNA–Ligand Docking

Structure-based virtual high-throughput screening is used in early-stage drug discovery. Over the years, docking protocols and scoring functions for protein–ligand complexes have evolved to improve the accuracy in the computation of binding strengths and poses. In the past decade, RNA has also emerged as a target class for new small-molecule drugs. However, most ligand docking programs have been validated and tested for proteins and not RNA. Here, we test the docking power (pose prediction accuracy) of three state-of-the-art docking protocols on 173 RNA–small molecule crystal structures. The programs are AutoDock4 (AD4) and AutoDock Vina (Vina), which were designed for protein targets, and rDock, which was designed for both protein and nucleic acid targets. AD4 performed relatively poorly. For RNA targets for which a crystal structure of a bound ligand used to limit the docking search space is available and for which the goal is to identify new molecules for the same pocket, rDock performs slightly better than Vina, with success rates of 48% and 63%, respectively. However, in the more common type of early-stage drug discovery setting, in which no structure of a ligand–target complex is known and for which a larger search space is defined, rDock performed similarly to Vina, with a low success rate of ~27%. Further, Vina was found to have bias for ligands with certain physicochemical properties, whereas rDock performs similarly for all ligand properties. Thus, for projects where no ligand–protein structure already exists, Vina and rDock are both applicable. However, the relatively poor performance of all methods relative to protein–target docking illustrates a need for further methods refinement.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Attention Network Forecasts Time-to-Failure in Laboratory Shear Experiments

Rocks under stress deform by creep mechanisms that include formation and slip on small-scale internal cracks. Intragranular cracks and slip along grain contacts release energy as elastic waves termed acoustic emissions (AE). AEs are thought to contain predictive information that can be used for fault failure forecasting. Here, we present a method using unsupervised classification and an attention network to forecast labquakes using AE waveform features. Our data were generated in a laboratory setting using a biaxial shearing device with granular fault gouge intended to mimic the conditions of tectonic faults. Here, we analyzed the temporal evolution of AEs generated throughout several hundred laboratory earthquake cycles. We used a Conscience Self-Organizing Map (CSOM) to perform topologically ordered vector quantization based on waveform properties. The resulting map was used to interactively cluster AEs. We examined the clusters over time to identify those with predictive ability. Finally, we used a variety of LSTM and attention-based networks to test the predictive power of the AE clusters. By tracking cumulative waveform features over the seismic cycle, the network is able to forecast the time-to-failure (TTF) of lab earthquakes. Our results show that analyzing the data to isolate predictive signals and using a more sophisticated network architecture are key to robustly forecasting labquakes. In the future, this method could be applied on tectonic faults to monitor earthquakes and augment early warning systems.

58 GEOSCIENCES↗

DOE OSTI2018

Stackable bipolar pouch cells with corrosion-resistant current collectors enable high-power aqueous electrochemical energy storage

A critical bottleneck in the development of aqueous electrochemical energy storage systems is the lack of viable complete cell designs. Here, we report a metal-free, bipolar pouch cell designed with carbon black/polyethylene composite film (CBPE) current collectors as a practical cell architecture. The light-weight, corrosion-resistant CBPE provides stable operation in a variety of aqueous electrolytes over a ~2.5 V potential range. Because CBPE is heat-sealable, it serves simultaneously as both the pouch cell packaging and seal in addition to its use as a current collector. Although this non-metallic composite has a low electrical conductivity relative to metal foils, current travels only a short distance in the through-plane direction of the current collector in the bipolar cell configuration. This shorter path length lowers the effective electrical resistance, making the design suitable for high-power applications. We test the cell architecture using an aqueous ZnBr 2 battery chemistry and incorporate tetrabutylammonium cations to improve the intrinsic low Coulombic efficiency and fast self-discharge of non-flow ZnBr 2 cells. These devices demonstrate a cell-level energy density of 50 W h L -1 at a 10C rate (0.5 kW L -1 ), with less than 1% capacity loss over 500 cycles. A large-area (>6 cm 2 ) 4-cell stack is built to illustrate that the pouch cells are scalable to practical dimensions and stackable without sacrificing performance. The device operates in the range of 6–7 V and has an internal self-balancing mechanism that prevents any individual cell in the stack from overcharging. The results thus demonstrate both a conceptually new cell architecture that is broadly applicable to many aqueous electrolyte chemistries and a specific high-performance example thereof.

25 ENERGY STORAGE↗

DOE OSTI2018

Nickel–copper supported on a carbon black hydrogen oxidation catalyst integrated into an anion-exchange membrane fuel cell

This work introduces the first practical platinum group metal-free (PGM-free) electrocatalyst for hydrogen oxidation reaction (HOR) in alkaline membrane fuel cells (AMFC), based on nickel-rich Ni 95 Cu 5 -alloy nanoparticles supported on Ketjenblack (KB) family carbon blacks. The catalyst synthesis is scalable and results in expected true alloy of NiCu, which is thoroughly characterized by XRD, microscopy and XPS. Reactivity of the catalyst towards HOR is studied by cyclic voltammetry and explained in view of its composition and structure. This catalyst showed highest specific activity compared to previously reported NiCu electrocatalysts and was successfully integrated into an AMFC membrane electrode assembly (MEA) using commercially available state-of-the-art membrane and ionomer. Single MEA fuel cell tests have demonstrated power density of 350 mWcm -2 at 80°C, which sets a technical record for a PGM-free anode in realistic operating conditions. The MEA with NiCu/KB anode catalysts layer were evaluated by in situ nano- and operando micro-X-ray computed tomography (CT) and results suggest that the nickel state in NiCu is hydrophobic in nature, where the NiCu surface may be isostructural with β-Ni(OH) 2 . The hydrophobic nature of electrocatalyst allows for improved water distribution in MEA and overall fuel cell as observed with operando micro X-ray CT.

25 ENERGY STORAGE↗

DOE OSTI2012

Development of compact linear accelerator in KBSI

The compact linear accelerator using a 28 GHz ECRIS is under construction in KBSI, South Korea. The main capability of this facility is the production of fast neurons for the neutron radiography. The designing of a superconducting magnet, microwave transmission system, beam extraction, and plasma chamber of ECRIS were finished. The nominal axial design fields of the magnets are 3.6 T at injection and 2.2 T at extraction; the nominal radial design field strength at the plasma chamber wall is 2.1 T. We already installed 10 kW, 28 GHz gyrotron, and tested a microwave power from gyrotron using a dummy load. The current status will be discussed in this paper.

43 PARTICLE ACCELERATORS↗

DOE OSTI2012

Piezoelectric material for use in a nuclear reactor core

In radiation environments ultrasonic nondestructive evaluation has great potential for improving reactor safety and furthering the understanding of radiation effects and materials. In both nuclear power plants and materials test reactors, elevated temperatures and high levels of radiation present challenges to ultrasonic NDE methodologies. The challenges are primarily due to the degradation of the ultrasonic sensors utilized. We present results from the operation of a ultrasonic piezoelectric transducer, composed of bulk single crystal AlN, in a nuclear reactor core for over 120 MWHrs. The transducer was coupled to an aluminum cylinder and operated in pulse echo mode throughout the irradiation. In addition to the pulse echo testing impedance data were obtained. Further, the piezoelectric coefficient d{sub 33} was measured prior to irradiation and found to be 5.5 pC/N which is unchanged from as-grown samples, and in fact higher than the measured d{sub 33} for many as-grown samples.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2012

Crystallization of fused silica surfaces by ultra-violet laser irradiation

In recent years, the increased use of high power lasers has created problems in optical elements due to laser damage. The International Organization for Standardization (ISO) describes in a publication ISO 11254 a laser-power resilience (LPR) test which we used to verify that by flattening the glass substrate of an optical element, we could improve the resistance to laser damage. We report on an evaluation of two types of samples of fused silica substrate whose surface roughness differed (R{sub a} = 0.20 nm and R{sub a} = 0.13 nm) using customized on-line laser damage testing. To induce laser damage to samples, we used the fifth harmonic generation from a Nd:YAG pulse laser (wavelength: 213 nm, pulse width: 4 ns, repetition frequency: 20 Hz). Results show that flattening reduced the progression of laser damage in the meta-phase laser damage phase by 1/3 of that without flattening. However, pro-phase laser damage which started at fluence 2.39 J/cm{sup 2} was unrelated to surface roughness. To analyze the pro-phase laser damage, we used x-ray diffraction (XRD), Raman spectroscopy, and variable pressure-type scanning electron microscopy (VP-SEM). From XRD data, we observed XRD patterns of cristobalite (111), cristobalite (102), {alpha}-quartz (111), and {beta}-quartz (102). Raman spectrum data showed an increase in the three-membered ring vibration (600 cm{sup -1}), four-membered ring vibration (490 cm{sup -1}), and many-membered ring vibration (450 cm{sup -1}, 390 cm{sup -1}, and 300 cm{sup -1}). We observed patchy crystallized areas on the sample surfaces in the VP-SEM images. Based on these experimental results, we believe that the dominant factors in pro-phase laser damage are their physical properties. Substrate and thin film material must be appropriately selected in producing an optical element with a high level of resilience to laser exposure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

Using magnetic moments to study the nuclear structure of I{>=} 2 states

The experimental study of magnetic moments for nuclear states near the ground state, I{>=} 2, provides a powerful tool to test nuclear structure models. Traditionally, the use of Coulomb excitation reactions have been utilized to study low spin states, mostly I= 2. The use of alternative reaction channels, such as {alpha} transfer, for the production of radioactive species that, otherwise, will be only produced in future radioactive beam facilities has proved to be an alternative to measure not only excited states with I > 2, but to populate and study long-live radioactive nuclei. This contribution will present the experimental tools and challenges for the use of the transient field technique for the measurement of g factors in nuclear states with I{>=} 2, using Coulomb excitation and {alpha}-transfer reactions. Recent examples of experimental results near the N= 50 shell closure, and the experimental challenges for future implementations with radioactive beams, will be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Raising gradient limitations in 2.1 GHz superconducting photonic band gap accelerator cavities

We report results from recent 2.1 GHz superconducting radio frequency (SRF) photonic band gap (PBG) resonator experiments at Los Alamos. Two 2.1 GHz PBG cells with elliptical rods were fabricated and tested at high power in a liquid helium bath at the temperatures of 4 K and below 2 K. The described SRF PBG cells were designed with a particular emphasis on changing the shape of the PBG rods to reduce peak surface magnetic fields and at the same time to preserve its effectiveness at damping higher-order-modes. The superconducting PBG cavities have great potential for damping long-range wakefields in SRF accelerator structures without affecting the fundamental accelerating mode. The cells performed in accordance with simulation's predictions and the maximum achieved accelerating gradient was 18.3 MV/m. This represents a 30% increase over gradients previously demonstrated in superconducting PBG cavities with round rods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

A study on the high-order mode oscillation in a four-cavity intense relativistic klystron amplifier

The high-order mode oscillation is studied in designing a four-cavity intense relativistic klystron amplifier. The reason for the oscillation caused by high-order modes and a method to suppress these kinds of spurious modes are found through theoretical analyses and the study on the influence of major parameters of a high frequency structure (such as the oscillation frequency of cavities, the cavity Q value, the length of drift tube section, and the characteristic impedance). Based on much simulation, a four-cavity intense relativistic klystron amplifier with a superior performance has been designed, built, and tested. An output power of 2.22 GW corresponding to 27.4% efficiency and 61 dB gain has been obtained. Moreover, the high-order mode oscillation is suppressed effectively, and an output power of 1.95 GW corresponding to 26% efficiency and 62 dB gain has been obtained in our laboratory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Thermionic microwave gun for terahertz and synchrotron light sources

Conventional thermionic microwave and radiofrequency (RF) guns can offer high average beam current, which is important for synchrotron light and terahertz (THz) radiation source facilities, as well as for industrial applications. For example, the Advanced Photon Source at Argonne National Laboratory is a national synchrotron radiation light source research facility that utilizes thermionic RF guns. Yet, these existing thermionic guns are bulky, difficult to handle and install, easily detuned, very sensitive to thermal expansion, and are due for a major upgrade and replacement. Here, we present the design of a new, more stable and reliable gun with optimized electromagnetic performance, improved thermal engineering and a more robust cathode mounting technique, which is a critical step to improve the performance of existing and future light sources, industrial accelerators, and electron beam-driven terahertz sources. We will also present a fabricated gun prototype and show results of high-power and beam tests.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics

We propose a framework to learn the time-dependent Hartree–Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Although the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange–correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60 × 60 × 60 × 60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Evaluation of Direct Drive Capsule Fill-Tube Assembly Survivability in Support of the 100 GBar Campaign

Capsule fill-tube target assemblies (CFTAs) for direct-drive have been demonstrated in the past for Laser for Laboratory Energetics (LLE) cryogenic layering studies, evolving and building upon successful deliveries for NIF. The current 100 GigaBar (GBar) campaign requires increased tolerances over prior CFTA work in terms of robustness, cleanliness, reduced fill tube diameter and glue size. To tackle these challenges, GA and LLE are developing a direct drive CFTA that survives all fabrication activities, from assembly, qualification testing and transport to cryogenic layering and target chamber insertion at the OMEGA laser facility. Approximately 55 CFTAs of two main designs have been constructed and tested to date, building off the current LLE cryogenic layering study CFTA design (typically 870 µm diameter x 25 µm thick wall capsule). Variations of glass fill tubes sizes from 30, 20 and 10 µm diameter, which are inserted and glued into the capsule. Testing protocols were developed to enable comparison of different designs against one another and evaluate their robustness at room temperature. The testing protocols include pressure checks, resonant vibration mode sweeps, runout and vibration testing to a power spectral density (PSD) input. In this paper we will compare the different design tradeoffs, measurements and results including glue fillets, sag of the fill tubes under gravity, runout and hysteresis, ringdown response, X-ray imaging of the pipette wall thicknesses, and scanning electron microscope (SEM) images taken of failed fill tubes and glue joints. Assessment of the modal vibration modeling for the designs will be compared against the vibration data. Lastly, a design recommendation is put forth meeting the design constraints, which consists of a polymicro composite tube and 10 µm fill tube, ensuring survivability at cryogenic temperatue, a higher first mode resonance and smaller fuel volume.

100 GBar↗

DOE OSTI2012

IDENTIFYING STAR STREAMS IN THE MILKY WAY HALO

We develop statistical methods for identifying star streams in the halo of the Milky Way that exploit observed spatial and radial velocity distributions. Within a great circle, departures of the observed spatial distribution from random provide a measure of the likelihood of a potential star stream. Comparisons between the radial velocity distribution within a great circle and the radial velocity distribution of the entire sample also measure the statistical significance of potential streams. The radial velocities enable construction of a more powerful joint statistical test for identifying star streams in the Milky Way halo. Applying our method to halo stars in the Hypervelocity Star (HVS) survey, we detect the Sagittarius stream at high significance. Great circle counts and comparisons with theoretical models suggest that the Sagittarius stream comprises 10%-17% of the halo stars in the HVS sample. The population of blue stragglers and blue horizontal branch stars varies along the stream and is a potential probe of the distribution of stellar populations in the Sagittarius dwarf galaxy prior to disruption.

79 ASTRONOMY AND ASTROPHYSICS↗